相关论文: Effect of Strain on Interactions of {\Sigma}3{111}…
Electrical iron silicon steel is the most commonly used soft magnetic material in electrical energy conversion and transmission, and its demand is expected to increase with the need for electrification of the transportation sector and the…
The interaction between a graphene layer and a hexagonal Boron Nitride (hBN) substrate induces lateral displacements and strains in the graphene layer. The displacements lead to the appearance of commensurate regions and the existence of an…
We characterize the grain boundary (GB) susceptibility to hydrogen-assisted intergranular cracking in pure nickel as a function of coincident site lattice value ($\Sigma$-n), over a wide range of hydrogen concentrations (4 to 14 wppm).…
As most materials available in macroscopic quantities, graphene appears in a polycrystalline form and thus contains grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene…
Defects ubiquitously exist in crystal materials and usually exhibit a very different nature than the bulk matrix, and hence, their presence can have significant impacts on the properties of devices. Although it is well accepted that the…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
Grain boundaries (GBs) are a prolific microstructural feature that dominates the functionality of a wide class of materials. The change in functionality at a GB is a direct result of unique local atomic arrangements, different from those in…
Calculations of frequency spectra for organic molecular crystals taking various defects in their structure into account are carried out. It is shown how the presence of the vacancies, orientation disorder, and surface presence affects…
Grain boundaries (GBs) in oxide perovskites significantly influence their functional properties. This study examines the atomic-scale structure and composition of a faceted asymmetric grain boundary in strontium titanate (SrTiO$_3$) using…
The ionic conductivity at the grain boundaries (GBs) in oxide ceramics is typically several orders of magnitude lower than that within the grain interior. This detrimental GB effect is the main bottleneck for designing high-performance…
We consider the problem of electron energy states related to strongly localized potential of a single impurity in graphene. Our model simulates the effect of impurity atom substituting the atom of carbon, on the energy spectrum of electrons…
Strain engineering is one of the key technologies for using graphene as an electronic device: the strain-induced pseudo-gauge field reflects Dirac electrons, thus opening the so-called conduction gap. Since strain accumulates in…
The effects of substrate on the electronic properties of Graphene remains unclear. Many theoretical and experimental efforts have been done to clarify this discrepancy. In this work, we studied the electronic transport in armchair Graphene…
The Aurivillius compounds SrBi2Nb2O9 (SBN) and SrBi2Ta2O9 (SBT) present at room temperature isomorphous ferroelectric structures that are stabilized by a complex interplay of three order parameters via a trilinear coupling. In this work we…
One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist characters. Here, we report the correlations…
Strain has a crucial effect on the optical and electronic properties of nanostructures. We calculate the atomistic strain distribution in silicon nanocrystals up to a diameter of 3.2 nm embedded in an amorphous silicon dioxide matrix. A…
Grain boundary sliding (GBS) is a key deformation mechanism at high homologous temperatures in polycrystalline materials, however, its intrinsic behavior is often obscured by additional strain accommodation processes. In this study,…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
Grain boundaries have extensive influence on the performance of crystal materials. However, the atomic-scale structure and its relation with local and crystallographic symmetries remain elusive in low-symmetry crystals. Herein, we find that…
The development of sustainable transportation and communication systems requires an increase in both energy density and capacity retention of Li-batteries. Using substrates forming a solid solution with body centered cubic Li enhances the…